[
  {
    "molid": "mol8172",
    "smiles": "Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(N(C)C)nc(=O)n(C)c2nc1C",
        "std_free_energy": -7.7008233070373535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c([NH+](C)C)nc(=O)n(C)c2nc1C",
        "std_free_energy": -0.1071791723370552,
        "relative_population": 0.3637889187142451
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c([nH+]c1C)c(N(C)C)nc(=O)n2C",
        "std_free_energy": 0.5011086463928223,
        "relative_population": 0.19800375339620094
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)nc(=O)n(C)c2[nH+]c1C",
        "std_free_energy": 0.2852569818496704,
        "relative_population": 0.24570647970484613
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(N(C)C)[nH+]c(=O)n(C)c2nc1C",
        "std_free_energy": 0.5292940735816956,
        "relative_population": 0.1925008481847078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]